mirror of
https://github.com/TREX-CoE/trexio.git
synced 2024-11-03 20:54:07 +01:00
264 lines
6.6 KiB
C
264 lines
6.6 KiB
C
#include "trexio.h"
|
|
#include <assert.h>
|
|
#include <stdio.h>
|
|
#include <stdlib.h>
|
|
|
|
int test_read();
|
|
int test_write();
|
|
int test_h5read();
|
|
int test_h5write();
|
|
|
|
int main() {
|
|
|
|
/*============== Main test launcher ================*/
|
|
|
|
test_h5write();
|
|
test_h5read();
|
|
|
|
test_write();
|
|
test_read();
|
|
|
|
printf("Test error message: %s\n", trexio_string_of_error(TREXIO_INVALID_ARG_2));
|
|
return 0 ;
|
|
}
|
|
|
|
int test_h5write() {
|
|
|
|
/*======== Test write using HDF5 backend ===========*/
|
|
|
|
const char* file_name = "test_write.h5";
|
|
trexio_t* file = NULL;
|
|
trexio_exit_code rc;
|
|
|
|
// parameters to be written
|
|
int num = 12;
|
|
double charge[12] = {6., 6., 6., 6., 6., 6., 1., 1., 1., 1., 1., 1.};
|
|
|
|
double coord[36] = {
|
|
0.00000000 , 1.39250319 , 0.00000000 ,
|
|
-1.20594314 , 0.69625160 , 0.00000000 ,
|
|
-1.20594314 , -0.69625160 , 0.00000000 ,
|
|
0.00000000 , -1.39250319 , 0.00000000 ,
|
|
1.20594314 , -0.69625160 , 0.00000000 ,
|
|
1.20594314 , 0.69625160 , 0.00000000 ,
|
|
-2.14171677 , 1.23652075 , 0.00000000 ,
|
|
-2.14171677 , -1.23652075 , 0.00000000 ,
|
|
0.00000000 , -2.47304151 , 0.00000000 ,
|
|
2.14171677 , -1.23652075 , 0.00000000 ,
|
|
2.14171677 , 1.23652075 , 0.00000000 ,
|
|
0.00000000 , 2.47304151 , 0.00000000 ,
|
|
};
|
|
|
|
/*================= START OF TEST ==================*/
|
|
|
|
// open file in 'write' mode
|
|
file = trexio_open(file_name, 'w', TREXIO_HDF5);
|
|
assert (file != NULL);
|
|
|
|
// check that certain data does not exist in the file
|
|
rc = trexio_has_nucleus_num(file);
|
|
assert (rc == TREXIO_HAS_NOT);
|
|
rc = trexio_has_nucleus_coord(file);
|
|
assert (rc == TREXIO_HAS_NOT);
|
|
|
|
// write info in an empty file
|
|
rc = trexio_write_nucleus_num(file,num);
|
|
assert (rc == TREXIO_SUCCESS);
|
|
rc = trexio_write_nucleus_coord(file,coord);
|
|
assert (rc == TREXIO_SUCCESS);
|
|
rc = trexio_write_nucleus_charge(file,charge);
|
|
assert (rc == TREXIO_SUCCESS);
|
|
|
|
// check if the written data exists in the file
|
|
rc = trexio_has_nucleus_num(file);
|
|
assert (rc == TREXIO_SUCCESS);
|
|
rc = trexio_has_nucleus_coord(file);
|
|
assert (rc == TREXIO_SUCCESS);
|
|
|
|
// should not work: try to overwrite the nucleus_num
|
|
rc = trexio_write_nucleus_num(file,25);
|
|
assert (rc != TREXIO_SUCCESS);
|
|
|
|
// close current session
|
|
rc = trexio_close(file);
|
|
assert (rc == TREXIO_SUCCESS);
|
|
|
|
// open file again in 'append' mode
|
|
file = trexio_open(file_name, 'a', TREXIO_HDF5);
|
|
assert (file != NULL);
|
|
|
|
// read the nucleus_num from existing file
|
|
rc = trexio_read_nucleus_num(file,&num);
|
|
assert (rc == TREXIO_SUCCESS);
|
|
assert (num == 12);
|
|
|
|
// overwrite the nucleus_coord
|
|
coord[0] = 666.666;
|
|
rc = trexio_write_nucleus_coord(file,coord);
|
|
assert (rc == TREXIO_SUCCESS);
|
|
|
|
// close current session
|
|
rc = trexio_close(file);
|
|
assert (rc == TREXIO_SUCCESS);
|
|
|
|
/*================= END OF TEST ==================*/
|
|
|
|
return 0;
|
|
}
|
|
|
|
int test_h5read() {
|
|
|
|
/*========= Test read using HDF5 backend ===========*/
|
|
|
|
const char* file_name = "test_write.h5";
|
|
trexio_t* file = NULL;
|
|
trexio_exit_code rc;
|
|
|
|
int num;
|
|
double* coord;
|
|
|
|
/*================= START OF TEST ==================*/
|
|
|
|
// open existing file on 'read' mode [created by test_h5write()]
|
|
file = trexio_open(file_name, 'r', TREXIO_HDF5);
|
|
assert (file != NULL);
|
|
|
|
// read nucleus_num
|
|
rc = trexio_read_nucleus_num(file,&num);
|
|
assert (rc == TREXIO_SUCCESS);
|
|
assert (num == 12);
|
|
|
|
// read nucleus_coord
|
|
coord = (double*) calloc(3*num, sizeof(double));
|
|
rc = trexio_read_nucleus_coord(file,coord);
|
|
assert (rc == TREXIO_SUCCESS);
|
|
|
|
double x = coord[30] - 2.14171677;
|
|
assert( x*x < 1.e-14);
|
|
|
|
// close current session
|
|
rc = trexio_close(file);
|
|
assert (rc == TREXIO_SUCCESS);
|
|
|
|
// read non-existing file, should fail and return NULL
|
|
const char* file_name2 = "test_nonexisting.h5";
|
|
trexio_t* file2 = NULL;
|
|
|
|
file2 = trexio_open(file_name2, 'r', TREXIO_HDF5);
|
|
assert (file2 == NULL);
|
|
|
|
// append non-existing file, should fail and return NULL
|
|
trexio_t* file3 = NULL;
|
|
|
|
file3 = trexio_open(file_name2, 'a', TREXIO_HDF5);
|
|
assert (file3 == NULL);
|
|
|
|
/*================= END OF TEST =====================*/
|
|
|
|
free(coord);
|
|
return 0;
|
|
}
|
|
|
|
|
|
int test_write() {
|
|
|
|
/*========= Test write using TEXT backend ===========*/
|
|
|
|
const char* file_name = "trexio_test";
|
|
trexio_t* file = NULL;
|
|
trexio_exit_code rc;
|
|
|
|
// parameters to be written
|
|
int num = 12;
|
|
float charge[12] = {6., 6., 6., 6., 6., 6., 1., 1., 1., 1., 1., 1.};
|
|
double coord[36] = {
|
|
0.00000000 , 1.39250319 , 0.00000000 ,
|
|
-1.20594314 , 0.69625160 , 0.00000000 ,
|
|
-1.20594314 , -0.69625160 , 0.00000000 ,
|
|
0.00000000 , -1.39250319 , 0.00000000 ,
|
|
1.20594314 , -0.69625160 , 0.00000000 ,
|
|
1.20594314 , 0.69625160 , 0.00000000 ,
|
|
-2.14171677 , 1.23652075 , 0.00000000 ,
|
|
-2.14171677 , -1.23652075 , 0.00000000 ,
|
|
0.00000000 , -2.47304151 , 0.00000000 ,
|
|
2.14171677 , -1.23652075 , 0.00000000 ,
|
|
2.14171677 , 1.23652075 , 0.00000000 ,
|
|
0.00000000 , 2.47304151 , 0.00000000 ,
|
|
};
|
|
|
|
/*================= START OF TEST ==================*/
|
|
|
|
file = trexio_open(file_name, 'w', TREXIO_TEXT);
|
|
assert (file != NULL);
|
|
|
|
rc = trexio_has_nucleus_num(file);
|
|
assert (rc == TREXIO_HAS_NOT);
|
|
rc = trexio_has_nucleus_coord(file);
|
|
assert (rc == TREXIO_HAS_NOT);
|
|
|
|
rc = trexio_write_nucleus_num(file,num);
|
|
assert (rc == TREXIO_SUCCESS);
|
|
|
|
rc = trexio_write_nucleus_charge_32(file,charge);
|
|
assert (rc == TREXIO_SUCCESS);
|
|
|
|
rc = trexio_write_nucleus_coord(file,coord);
|
|
assert (rc == TREXIO_SUCCESS);
|
|
|
|
rc = trexio_has_nucleus_num(file);
|
|
assert (rc == TREXIO_SUCCESS);
|
|
rc = trexio_has_nucleus_coord(file);
|
|
assert (rc == TREXIO_SUCCESS);
|
|
|
|
rc = trexio_close(file);
|
|
assert (rc == TREXIO_SUCCESS);
|
|
|
|
/*================= END OF TEST =====================*/
|
|
|
|
return 0;
|
|
}
|
|
|
|
int test_read() {
|
|
|
|
/*========= Test read using TEXT backend ===========*/
|
|
|
|
const char* file_name = "trexio_test";
|
|
trexio_t* file = NULL;
|
|
trexio_exit_code rc;
|
|
|
|
int num;
|
|
float* charge;
|
|
double* coord;
|
|
|
|
/*================= START OF TEST ==================*/
|
|
|
|
file = trexio_open(file_name, 'r', TREXIO_TEXT);
|
|
assert (file != NULL);
|
|
|
|
rc = trexio_read_nucleus_num(file,&num);
|
|
assert (rc == TREXIO_SUCCESS);
|
|
assert (num == 12);
|
|
|
|
charge = (float*) calloc(num, sizeof(float));
|
|
rc = trexio_read_nucleus_charge_32(file,charge);
|
|
assert (rc == TREXIO_SUCCESS);
|
|
assert(charge[10] == 1.);
|
|
|
|
coord = (double*) calloc(3*num, sizeof(double));
|
|
rc = trexio_read_nucleus_coord(file,coord);
|
|
assert (rc == TREXIO_SUCCESS);
|
|
|
|
double x = coord[30] - 2.14171677;
|
|
assert(x*x < 1.e-14);
|
|
|
|
rc = trexio_close(file);
|
|
assert (rc == TREXIO_SUCCESS);
|
|
|
|
/*================= END OF TEST =====================*/
|
|
|
|
free(charge);
|
|
free(coord);
|
|
return 0;
|
|
}
|
|
|